DeepMet

Record Information
HMDB Status	Not Available
Creation Date	2024-02-21 00:17:57 UTC
Update Date	2025-03-21 18:35:23 UTC
HMDB ID	Not Available
Metabolite Identification
DeepMet ID	DMID00105329
Frequency	25.7
Structure
Chemical Formula	C₃₉H₅₃N₉O₁₁S₂
Molecular Mass	887.3306
SMILES	CCC(C)C(NC(=O)C1CSSCC(N)C(=O)NC(Cc2ccc(O)cc2)C(=O)NC(Cc2ccccc2)C(=O)NC(CCC(N)=O)C(=O)NC(CC(N)=O)C(=O)N1)C(=O)O
InChI Key	ASLVPUBUFXESJW-UHFFFAOYSA-N
Chemical Taxonomy
Kingdom	organic compounds
Superclass	organic polymers
Class	polypeptides
Subclass	polypeptides
Direct Parent	polypeptides
Geometric Descriptor	aromatic heteromonocyclic compounds
Alternative Parents	1-hydroxy-2-unsubstituted benzenoids alpha amino acids azacyclic compounds benzene and substituted derivatives carbonyl compounds carboxylic acids cyclic peptides fatty amides hydrocarbon derivatives isoleucine and derivatives lactams macrolactams monoalkylamines monocarboxylic acids and derivatives n-acyl-alpha amino acids organic disulfides organic oxides organonitrogen compounds organopnictogen compounds primary carboxylic acid amides secondary carboxylic acid amides
Substituents	primary carboxylic acid amide fatty acyl monocyclic benzene moiety carbonyl group lactam carboxylic acid aromatic heteromonocyclic compound fatty amide 1-hydroxy-2-unsubstituted benzenoid alpha-amino acid or derivatives carboxylic acid derivative macrolactam organic oxide organonitrogen compound alpha-amino acid organopnictogen compound isoleucine or derivatives organoheterocyclic compound n-acyl-alpha amino acid or derivatives polypeptide azacycle n-acyl-alpha-amino acid carboxamide group secondary carboxylic acid amide monocarboxylic acid or derivatives organic oxygen compound cyclic alpha peptide organic disulfide phenol hydrocarbon derivative benzenoid primary aliphatic amine organic nitrogen compound organooxygen compound

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